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ATR-IN-29

CAT: 0804-HY-153729Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-153729Size:1 Each
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Description
ATR-IN-29 is a potent and orally active ATR kinase inhibitor with an IC50 value of 1 nM. ATR-IN-29 shows antiproliferative activity[1].
CAS Number
2761193-67-1
UNSPSC
12352005
Target
ATM/ATR
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; PI3K/Akt/mTOR
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/atr-in-29.html
Solubility
10 mM in DMSO
Smiles
CC1=C2N(N=C(N3[C@@H](COCC3)C)C=C2C4=CC=NN4C)C(C5=NNC=C5)=N1
Molecular Formula
C19H22N8O
Molecular Weight
378.43
References & Citations
[1]Sui Xiong Cai, et al. Substituted imidazo[1,5-b]pyridazine compounds as kinase inhibitors and use thereof. WO2022135560A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ATR

Chemical Information

Atr-IN-29
CAS Number2761193-67-1
PubChem CID168071499
IUPAC Name(3R)-3-methyl-4-[5-methyl-4-(2-methylpyrazol-3-yl)-7-(1H-pyrazol-5-yl)imidazo[1,5-b]pyridazin-2-yl]morpholine
Molecular FormulaC19H22N8O
Molecular Weight378.4
XLogP1.3
Topological Polar Surface Area89.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity552
SMILES
C[C@@H]1COCCN1C2=NN3C(=C(N=C3C4=CC=NN4)C)C(=C2)C5=CC=NN5C
InChI
InChI=1S/C19H22N8O/c1-12-11-28-9-8-26(12)17-10-14(16-5-7-21-25(16)3)18-13(2)22-19(27(18)24-17)15-4-6-20-23-15/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,23)/t12-/m1/s1
InChIKey
FPXIOEYTKFQDIU-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of Atr-IN-29
CAS: 2761193-67-1
CID: 168071499
Formula: C19H22N8O
MW: 378.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.4
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass378.19165736
Monoisotopic Mass378.19165736
Topological Polar Surface Area89.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity552
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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